(Q36859596)

16 August 2017

Adding explicit solvent molecules to continuum solvent calculations for the calculation of aqueous acid dissociation constants (English)

1 reference

16 August 2017

Christopher J Cramer

2

0 references

Donald Truhlar

object named as

Donald G Truhlar

series ordinal

3

0 references

author name string

Casey P Kelly

series ordinal

1

1 reference

PMC publication ID

2528253

16 August 2017

language of work or name

English

0 references

publication date

1 February 2006

1 reference

Journal of Physical Chemistry A

16 August 2017

1 reference

16 August 2017

110

1 reference

16 August 2017

7

1 reference

16 August 2017

2493-2499

1 reference

Prediction and rationalization of protein pKa values using QM and QM/MM methods.

16 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2528253

Proton binding to proteins: pK(a) calculations with explicit and implicit solvent models.

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2528253

Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2528253

Accurate prediction of absolute acidity constants in water with a polarizable force field: substituted phenols, methanol, and imidazole.

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2528253

DFT/electrostatic calculations of pK(a) values in cytochrome c oxidase

4 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2528253

Theoretical study of hydrogen-bonded complexes of chlorophenols with water or ammonia: Correlations and predictions of pKa values

4 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2528253

Quantum mechanical continuum solvation models.

4 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2528253

Accurate pKa determination for a heterogeneous group of organic molecules.

4 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2528253

First-principle predictions of absolute pKa's of organic acids in dimethyl sulfoxide solution

4 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2528253

Estimating pKa values for pentaoxyphosphoranes

4 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2528253

Absolute pK(a) determinations for substituted phenols

4 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2528253

Theoretical evaluation of pK(a) in phosphoranes: implications for phosphate ester hydrolysis

4 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2528253

First Principles Calculations of Aqueous pKaValues for Organic and Inorganic Acids Using COSMO−RS Reveal an Inconsistency in the Slope of the pKaScale

4 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2528253

Accurate pK(a) calculations for carboxylic acids using complete basis set and Gaussian-n models combined with CPCM continuum solvation methods

4 December 2018

1 reference

12 December 2020

MST Continuum Study of the Hydration Free Energies of Monovalent Ionic Species

1 reference

12 December 2020

pKa of acetate in water: a computational study

1 reference

12 December 2020

SM6: A Density Functional Theory Continuum Solvation Model for Calculating Aqueous Solvation Free Energies of Neutrals, Ions, and Solute−Water Clusters

1 reference

12 December 2020

Benchmarking the Conductor-like Polarizable Continuum Model (CPCM) for Aqueous Solvation Free Energies of Neutral and Ionic Organic Molecules.

1 reference

12 December 2020

Optimized Radii for Poisson-Boltzmann Calculations with the AMBER Force Field

1 reference

12 December 2020

Identifiers

DOI

10.1021/JP055336F

1 reference

16 August 2017

1 reference

PMC publication ID

2528253

16 August 2017

PubMed publication ID

16480309

1 reference

PMC publication ID

2528253